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A Semi-Quantitative Drug Affinity Responsive Target Stability DARTS assay for studying Rapamycin/mTOR interaction
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Molecular docking of potential inhibitors with the mTOR protein

Jh Shazia Fathima1, Jayaraman Selvaraj2, Venkatacalam Sivabalan3

  • 1Department of Oral and Maxillofacial Pathology, Ragas Dental College and Hospitals, Chennai, India.

Bioinformation
|August 16, 2021
PubMed

Insights

This study explores how paclitaxel and its analogs bind to the mammalian target of rapamycin (mTOR) protein, which is linked to oral cancer. The findings provide insights into potential drug interactions for oral cancer treatment.

Area of Science:

  • Biochemistry
  • Pharmacology
  • Oncology

Background:

  • The mammalian target of rapamycin (mTOR) pathway is implicated in the development and progression of oral cancer.
  • Paclitaxel is an FDA-approved drug used in oral cancer therapy, highlighting the need to understand its mechanism of action at a molecular level.

Purpose of the Study:

  • To investigate the molecular docking-based binding interactions of paclitaxel and its selected analogs with the mTOR protein.
  • To evaluate the binding characteristics of 10-Deacetyltaxol, 7-Epi-10-deacetyltaxol, 7-Epi-Taxol, and 6alpha-Hydroxypaclitaxel with mTOR.

Main Methods:

  • Molecular docking simulations were employed to predict the binding modes and affinities of the compounds to mTOR.
  • Computational analysis was used to characterize the key interactions between the drug molecules and the mTOR protein.

Main Results:

  • The study successfully modeled the binding of paclitaxel and its analogs to mTOR.
  • Specific binding features and potential interaction sites were identified for each compound.

Conclusions:

  • The molecular docking analysis provides a foundation for understanding the interaction of paclitaxel and its derivatives with mTOR in the context of oral cancer.
  • These findings may guide the further development of novel therapeutic strategies targeting the mTOR pathway for oral cancer treatment.
Keywords:
analoguesmTORmolecular dockingoral cancerpaclitaxel

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